3-amino-4-(cyclohexylsulfonylamino)benzoic acid

C13H18N2O4S — CID 63117178

IUPAC3-amino-4-(cyclohexylsulfonylamino)benzoic acid
SMILESNc1cc(C(=O)O)ccc1NS(=O)(=O)C1CCCCC1
InChIInChI=1S/C13H18N2O4S/c14-11-8-9(13(16)17)6-7-12(11)15-20(18,19)10-4-2-1-3-5-10/h6-8,10,15H,1-5,14H2,(H,16,17)
InChIKeyDHTDROIEIPAJFM-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.04
Rot. Bonds4

About 3-amino-4-(cyclohexylsulfonylamino)benzoic acid

3-amino-4-(cyclohexylsulfonylamino)benzoic acid (PubChem CID 63117178) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-amino-4-(cyclohexylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(cyclohexylsulfonylamino)benzoic acid
PubChem CID63117178
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-amino-4-(cyclohexylsulfonylamino)benzoic acid
SMILESNc1cc(C(=O)O)ccc1NS(=O)(=O)C1CCCCC1
InChIInChI=1S/C13H18N2O4S/c14-11-8-9(13(16)17)6-7-12(11)15-20(18,19)10-4-2-1-3-5-10/h6-8,10,15H,1-5,14H2,(H,16,17)
InChIKeyDHTDROIEIPAJFM-UHFFFAOYSA-N
XLogP2.04
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 105360548
3-amino-4-(cyclooctylamino)benzoic acid
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CID 64552202
3-amino-4-(cyclopropylmethylsulfonylamino)benzoic acid
CID 64987527
3-amino-4-(2-cyclohexylethylamino)benzoic acid
CID 54887730
3-amino-4-(tert-butylsulfamoylamino)benzoic acid
CID 114804764
3-chloro-4-(cyclohexylsulfonylamino)-N'-hydroxybenzenecarboximidamide
CID 107810036
2-(cyclohexylsulfonylamino)-6-fluorobenzoic acid
CID 61066174
2-chloro-6-(cyclohexylsulfonylamino)benzoic acid
CID 63724305
3-amino-4-(oxan-2-ylmethylamino)benzoic acid
CID 55013425
3-amino-4-(2-cyclopentyloxyethylamino)benzoic acid
CID 63834095
4-(cyclohexylsulfonylamino)-3-methoxybenzenecarboximidamide
CID 104850131

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(cyclohexylsulfonylamino)benzoic acid?
The IUPAC name of 3-amino-4-(cyclohexylsulfonylamino)benzoic acid (CID 63117178) is 3-amino-4-(cyclohexylsulfonylamino)benzoic acid.
What is the SMILES notation for 3-amino-4-(cyclohexylsulfonylamino)benzoic acid?
The canonical SMILES for 3-amino-4-(cyclohexylsulfonylamino)benzoic acid is Nc1cc(C(=O)O)ccc1NS(=O)(=O)C1CCCCC1.
What is the InChIKey of 3-amino-4-(cyclohexylsulfonylamino)benzoic acid?
The InChIKey is DHTDROIEIPAJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c14-11-8-9(13(16)17)6-7-12(11)15-20(18,19)10-4-2-1-3-5-10/h6-8,10,15H,1-5,14H2,(H,16,17).
What are the key properties of 3-amino-4-(cyclohexylsulfonylamino)benzoic acid?
3-amino-4-(cyclohexylsulfonylamino)benzoic acid has a molecular weight of 298.36 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(cyclohexylsulfonylamino)benzoic acid is sourced from PubChem (CID 63117178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).